tert-butyl 4-amino-3-methylbenzoate

• ChemBase ID: 70270
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(c1cc(c(cc1)N)C)OC(C)(C)C
• Canonical SMILES: O=C(c1ccc(c(c1)C)N)OC(C)(C)C
• InChI: InChI=1S/C12H17NO2/c1-8-7-9(5-6-10(8)13)11(14)15-12(2,3)4/h5-7H,13H2,1-4H3
• InChIKey: HFMIRAQWPTZEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-amino-3-methylbenzoate
• IUPAC Traditional name: tert-butyl 4-amino-3-methylbenzoate
• Synonyms: tert-Butyl 4-amino-3-methylbenzoate

Database IDs

• CAS Number: 934481-43-3
• MDL Number: MFCD08703398
• PubChem SID: 162035993
• PubChem CID: 53432587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7144885
• LogD (pH = 7.4): 2.7151692
• Log P: 2.7151778
• Molar Refractivity: 61.6305 cm^3
• Polarizability: 23.173777 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%